The characterization of complex mixtures has become important in a variety of research and application areas, including pharmaceuticals, biotechnological research, and nutraceutical (functional food) topics. One important area is the study of small molecules in pharmaceutical and biotechnology research, often referred to as metabolomics.
For example, an important challenge in the development of new drugs for complex (multi-factorial) diseases is the tracing and validation of biomarkers/surrogate markers. Moreover, it appears that instead of single biomarkers, biomarker-patterns may be necessary to characterize and diagnose homeostasis or disease states for such diseases.
In the discipline of metabolomics, the current art in the field of biological sample profiling is based either on measurement by nuclear magnetic resonance (“NMR”) or by mass spectrometry (“MS”) that focuses on a limited number of small molecule compounds. Both of these profiling approaches have limitations. The NMR approaches are limited in that they typically provide reliable profiles only of compounds present at high concentration. On the other hand, focused mass spectrometry based approaches do not require high concentrations but can provide profiles of only limited portions of the metabolome. What is needed is an approach that can address limitations in current profiling techniques and that facilitates the discernment of correlations between components or patterns of component (such as biomarker patterns).